1-ethyl-2-(pyrimidin-2-ylsulfanylmethyl)benzimidazole-5-carboxylic acid

C15H14N4O2S — CID 2100918

IUPAC1-ethyl-2-(pyrimidin-2-ylsulfanylmethyl)benzimidazole-5-carboxylic acid
SMILESCCn1c(CSc2ncccn2)nc2cc(C(=O)O)ccc21
InChIInChI=1S/C15H14N4O2S/c1-2-19-12-5-4-10(14(20)21)8-11(12)18-13(19)9-22-15-16-6-3-7-17-15/h3-8H,2,9H2,1H3,(H,20,21)
InChIKeyRLWZMRRMHNDKDC-UHFFFAOYSA-N
MW314.37 g/mol
LogP2.84
Rot. Bonds5

About 1-ethyl-2-(pyrimidin-2-ylsulfanylmethyl)benzimidazole-5-carboxylic acid

1-ethyl-2-(pyrimidin-2-ylsulfanylmethyl)benzimidazole-5-carboxylic acid (PubChem CID 2100918) has the molecular formula C15H14N4O2S and a molecular weight of 314.37 g/mol. Its IUPAC name is 1-ethyl-2-(pyrimidin-2-ylsulfanylmethyl)benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-2-(pyrimidin-2-ylsulfanylmethyl)benzimidazole-5-carboxylic acid
PubChem CID2100918
Molecular FormulaC15H14N4O2S
Molecular Weight314.37 g/mol
Exact Mass314.08
IUPAC Name1-ethyl-2-(pyrimidin-2-ylsulfanylmethyl)benzimidazole-5-carboxylic acid
SMILESCCn1c(CSc2ncccn2)nc2cc(C(=O)O)ccc21
InChIInChI=1S/C15H14N4O2S/c1-2-19-12-5-4-10(14(20)21)8-11(12)18-13(19)9-22-15-16-6-3-7-17-15/h3-8H,2,9H2,1H3,(H,20,21)
InChIKeyRLWZMRRMHNDKDC-UHFFFAOYSA-N
XLogP2.84
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2-chloroethyl)-1-ethylbenzimidazole-5-carboxylic acid
CID 100586866
2-ethyl-1-(2-pyrazol-1-ylethyl)benzimidazole-5-carboxylic acid
CID 61460804
1-ethyl-2-[2-(2-methylpropanoylamino)ethyl]benzimidazole-5-carboxylic acid
CID 42817392
1-ethyl-2-[(4-methylpiperazin-1-yl)methyl]benzimidazole-5-carboxylic acid
CID 138003594
1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxylic acid
CID 4962182
ethyl 2-(2,2-diphenylethyl)-1-ethylbenzimidazole-5-carboxylate
CID 7996375
1-ethyl-N-[1-[4-methoxy-3-(pyrimidin-2-ylsulfanylmethyl)phenyl]ethylideneamino]-2-methylbenzimidazole-5-carboxamide
CID 3933047
2-ethyl-1-[(1-methylimidazol-2-yl)methyl]benzimidazole-5-carboxylic acid
CID 63295630
N-[2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1-ethylbenzimidazol-5-yl]-4-fluorobenzamide
CID 42536661
2-(anilinomethyl)-1-ethyl-N-hydroxybenzimidazole-5-carboxamide
CID 177372410
2-[[2-(2,5-difluorophenyl)imidazol-1-yl]methyl]-1-ethylbenzimidazole-5-carboxylic acid
CID 22380327
methyl 1,2-diethylbenzimidazole-5-carboxylate
CID 167201887

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(pyrimidin-2-ylsulfanylmethyl)benzimidazole-5-carboxylic acid?
The IUPAC name of 1-ethyl-2-(pyrimidin-2-ylsulfanylmethyl)benzimidazole-5-carboxylic acid (CID 2100918) is 1-ethyl-2-(pyrimidin-2-ylsulfanylmethyl)benzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-ethyl-2-(pyrimidin-2-ylsulfanylmethyl)benzimidazole-5-carboxylic acid?
The canonical SMILES for 1-ethyl-2-(pyrimidin-2-ylsulfanylmethyl)benzimidazole-5-carboxylic acid is CCn1c(CSc2ncccn2)nc2cc(C(=O)O)ccc21.
What is the InChIKey of 1-ethyl-2-(pyrimidin-2-ylsulfanylmethyl)benzimidazole-5-carboxylic acid?
The InChIKey is RLWZMRRMHNDKDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O2S/c1-2-19-12-5-4-10(14(20)21)8-11(12)18-13(19)9-22-15-16-6-3-7-17-15/h3-8H,2,9H2,1H3,(H,20,21).
What are the key properties of 1-ethyl-2-(pyrimidin-2-ylsulfanylmethyl)benzimidazole-5-carboxylic acid?
1-ethyl-2-(pyrimidin-2-ylsulfanylmethyl)benzimidazole-5-carboxylic acid has a molecular weight of 314.37 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(pyrimidin-2-ylsulfanylmethyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 2100918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).